NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
381606 |
1j5l   |
4754 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j5l
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 174
_Distance_constraint_stats_list.Viol_count 33
_Distance_constraint_stats_list.Viol_total 3.508
_Distance_constraint_stats_list.Viol_max 0.343
_Distance_constraint_stats_list.Viol_rms 0.0573
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0202
_Distance_constraint_stats_list.Viol_average_violations_only 0.1063
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 PRO 0.000 0.000 . 0 "[ ]"
1 2 CYS 0.195 0.195 1 0 "[ ]"
1 3 GLU 0.197 0.197 1 0 "[ ]"
1 4 LYS 0.340 0.197 1 0 "[ ]"
1 5 CYS 0.145 0.096 1 0 "[ ]"
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 SER 0.096 0.096 1 0 "[ ]"
1 8 GLY 0.000 0.000 . 0 "[ ]"
1 9 CYS 0.065 0.065 1 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.173 0.065 1 0 "[ ]"
1 12 PRO 0.000 0.000 . 0 "[ ]"
1 13 SER 0.309 0.288 1 0 "[ ]"
1 14 LYS 0.049 0.049 1 0 "[ ]"
1 15 ASP 0.000 0.000 . 0 "[ ]"
1 16 GLU 0.314 0.150 1 0 "[ ]"
1 17 CYS 0.375 0.150 1 0 "[ ]"
1 18 ALA 0.000 0.000 . 0 "[ ]"
1 19 LYS 0.160 0.082 1 0 "[ ]"
1 20 THR 0.061 0.061 1 0 "[ ]"
1 21 CYS 0.802 0.314 1 0 "[ ]"
1 22 SER 0.144 0.070 1 0 "[ ]"
1 23 LYS 0.283 0.210 1 0 "[ ]"
1 24 PRO 0.197 0.197 1 0 "[ ]"
1 25 CYS 0.461 0.197 1 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 CYS 0.087 0.087 1 0 "[ ]"
1 28 CYS 0.473 0.343 1 0 "[ ]"
1 29 PRO 0.231 0.130 1 0 "[ ]"
1 30 THR 0.091 0.062 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 PRO HA 1 25 CYS HB3 4.500 . 4.500 2.747 2.747 2.747 . 0 0 "[ ]" 1
2 1 1 PRO QB 1 2 CYS H 5.000 . 5.000 3.497 3.497 3.497 . 0 0 "[ ]" 1
3 1 1 PRO QB 1 5 CYS HB2 3.600 . 3.600 2.867 2.867 2.867 . 0 0 "[ ]" 1
4 1 1 PRO QG 1 6 THR HA 6.000 . 6.000 2.696 2.696 2.696 . 0 0 "[ ]" 1
5 1 2 CYS H 1 2 CYS HA 2.700 . 2.700 2.895 2.895 2.895 0.195 1 0 "[ ]" 1
6 1 2 CYS H 1 2 CYS HB2 3.600 . 3.600 3.537 3.537 3.537 . 0 0 "[ ]" 1
7 1 2 CYS H 1 2 CYS HB3 3.600 . 3.600 2.339 2.339 2.339 . 0 0 "[ ]" 1
8 1 2 CYS H 1 5 CYS H 4.500 . 4.500 4.020 4.020 4.020 . 0 0 "[ ]" 1
9 1 2 CYS H 1 5 CYS HB2 4.500 . 4.500 1.849 1.849 1.849 . 0 0 "[ ]" 1
10 1 2 CYS H 1 25 CYS HB3 5.500 . 5.500 3.522 3.522 3.522 . 0 0 "[ ]" 1
11 1 2 CYS HA 1 2 CYS HB2 2.700 . 2.700 2.376 2.376 2.376 . 0 0 "[ ]" 1
12 1 2 CYS HA 1 2 CYS HB3 2.700 . 2.700 2.575 2.575 2.575 . 0 0 "[ ]" 1
13 1 2 CYS HA 1 3 GLU H 3.600 . 3.600 2.988 2.988 2.988 . 0 0 "[ ]" 1
14 1 2 CYS HB2 1 3 GLU H 3.600 . 3.600 2.090 2.090 2.090 . 0 0 "[ ]" 1
15 1 2 CYS HB2 1 3 GLU HB3 5.500 . 5.500 4.792 4.792 4.792 . 0 0 "[ ]" 1
16 1 2 CYS HB3 1 3 GLU H 5.500 . 5.500 3.442 3.442 3.442 . 0 0 "[ ]" 1
17 1 3 GLU H 1 3 GLU HB2 3.600 . 3.600 2.013 2.013 2.013 . 0 0 "[ ]" 1
18 1 3 GLU H 1 4 LYS H 5.500 . 5.500 3.069 3.069 3.069 . 0 0 "[ ]" 1
19 1 3 GLU HA 1 3 GLU HB2 2.700 . 2.700 2.693 2.693 2.693 . 0 0 "[ ]" 1
20 1 3 GLU HA 1 4 LYS H 4.500 . 4.500 3.543 3.543 3.543 . 0 0 "[ ]" 1
21 1 3 GLU HA 1 6 THR H 5.500 . 5.500 5.120 5.120 5.120 . 0 0 "[ ]" 1
22 1 3 GLU HB2 1 4 LYS H 4.500 . 4.500 3.109 3.109 3.109 . 0 0 "[ ]" 1
23 1 3 GLU HB3 1 4 LYS HB2 2.700 . 2.700 2.897 2.897 2.897 0.197 1 0 "[ ]" 1
24 1 4 LYS H 1 4 LYS HB3 3.200 . 3.200 3.179 3.179 3.179 . 0 0 "[ ]" 1
25 1 4 LYS H 1 4 LYS QD 5.000 . 5.000 4.340 4.340 4.340 . 0 0 "[ ]" 1
26 1 4 LYS H 1 4 LYS QG 3.600 . 3.600 3.284 3.284 3.284 . 0 0 "[ ]" 1
27 1 4 LYS H 1 5 CYS H 3.200 . 3.200 3.242 3.242 3.242 0.042 1 0 "[ ]" 1
28 1 4 LYS HA 1 4 LYS HB3 2.700 . 2.700 2.794 2.794 2.794 0.094 1 0 "[ ]" 1
29 1 4 LYS HA 1 5 CYS H 5.500 . 5.500 2.909 2.909 2.909 . 0 0 "[ ]" 1
30 1 4 LYS HB2 1 5 CYS HA 5.500 . 5.500 5.507 5.507 5.507 0.007 1 0 "[ ]" 1
31 1 4 LYS HB3 1 5 CYS H 4.500 . 4.500 4.286 4.286 4.286 . 0 0 "[ ]" 1
32 1 4 LYS HB3 1 5 CYS HA 4.500 . 4.500 4.493 4.493 4.493 . 0 0 "[ ]" 1
33 1 4 LYS HB3 1 20 THR MG 3.700 . 3.700 3.110 3.110 3.110 . 0 0 "[ ]" 1
34 1 5 CYS H 1 5 CYS HB2 3.200 . 3.200 2.554 2.554 2.554 . 0 0 "[ ]" 1
35 1 5 CYS H 1 6 THR H 3.600 . 3.600 1.851 1.851 1.851 . 0 0 "[ ]" 1
36 1 5 CYS HA 1 5 CYS HB3 2.700 . 2.700 2.661 2.661 2.661 . 0 0 "[ ]" 1
37 1 5 CYS HA 1 6 THR H 5.500 . 5.500 3.305 3.305 3.305 . 0 0 "[ ]" 1
38 1 5 CYS HA 1 7 SER HB3 4.500 . 4.500 4.596 4.596 4.596 0.096 1 0 "[ ]" 1
39 1 5 CYS HB2 1 6 THR H 5.500 . 5.500 3.624 3.624 3.624 . 0 0 "[ ]" 1
40 1 6 THR H 1 6 THR HB 3.600 . 3.600 3.555 3.555 3.555 . 0 0 "[ ]" 1
41 1 6 THR H 1 6 THR MG 4.100 . 4.100 2.172 2.172 2.172 . 0 0 "[ ]" 1
42 1 7 SER HA 1 8 GLY H 4.500 . 4.500 3.513 3.513 3.513 . 0 0 "[ ]" 1
43 1 8 GLY H 1 9 CYS HA 5.500 . 5.500 4.680 4.680 4.680 . 0 0 "[ ]" 1
44 1 8 GLY HA2 1 9 CYS H 3.200 . 3.200 2.221 2.221 2.221 . 0 0 "[ ]" 1
45 1 8 GLY HA3 1 9 CYS H 3.600 . 3.600 3.195 3.195 3.195 . 0 0 "[ ]" 1
46 1 9 CYS H 1 9 CYS QB 3.600 . 3.600 3.004 3.004 3.004 . 0 0 "[ ]" 1
47 1 9 CYS HA 1 10 LYS H 2.700 . 2.700 2.247 2.247 2.247 . 0 0 "[ ]" 1
48 1 9 CYS HA 1 11 CYS H 4.500 . 4.500 4.565 4.565 4.565 0.065 1 0 "[ ]" 1
49 1 9 CYS QB 1 10 LYS H 6.000 . 6.000 3.007 3.007 3.007 . 0 0 "[ ]" 1
50 1 10 LYS H 1 10 LYS HB2 3.600 . 3.600 2.228 2.228 2.228 . 0 0 "[ ]" 1
51 1 10 LYS H 1 11 CYS H 2.700 . 2.700 2.663 2.663 2.663 . 0 0 "[ ]" 1
52 1 10 LYS HA 1 10 LYS HB3 2.700 . 2.700 2.562 2.562 2.562 . 0 0 "[ ]" 1
53 1 10 LYS HA 1 10 LYS QD 4.500 . 4.500 3.712 3.712 3.712 . 0 0 "[ ]" 1
54 1 10 LYS HA 1 10 LYS QG 2.700 . 2.700 2.170 2.170 2.170 . 0 0 "[ ]" 1
55 1 11 CYS H 1 11 CYS HB2 3.200 . 3.200 3.215 3.215 3.215 0.015 1 0 "[ ]" 1
56 1 11 CYS HA 1 11 CYS HB3 2.700 . 2.700 2.532 2.532 2.532 . 0 0 "[ ]" 1
57 1 11 CYS HA 1 12 PRO HD3 2.700 . 2.700 2.555 2.555 2.555 . 0 0 "[ ]" 1
58 1 11 CYS HA 1 14 LYS HA 5.500 . 5.500 5.549 5.549 5.549 0.049 1 0 "[ ]" 1
59 1 11 CYS HB2 1 29 PRO HD3 5.500 . 5.500 1.918 1.918 1.918 . 0 0 "[ ]" 1
60 1 11 CYS HB3 1 13 SER H 4.500 . 4.500 4.511 4.511 4.511 0.011 1 0 "[ ]" 1
61 1 11 CYS HB3 1 17 CYS H 4.500 . 4.500 4.533 4.533 4.533 0.033 1 0 "[ ]" 1
62 1 11 CYS HB3 1 17 CYS HA 4.500 . 4.500 3.600 3.600 3.600 . 0 0 "[ ]" 1
63 1 11 CYS HB3 1 17 CYS HB2 3.600 . 3.600 1.876 1.876 1.876 . 0 0 "[ ]" 1
64 1 11 CYS HB3 1 17 CYS HB3 5.500 . 5.500 3.469 3.469 3.469 . 0 0 "[ ]" 1
65 1 11 CYS HB3 1 28 CYS HB3 3.200 . 3.200 2.151 2.151 2.151 . 0 0 "[ ]" 1
66 1 11 CYS HB3 1 29 PRO HD3 5.500 . 5.500 2.565 2.565 2.565 . 0 0 "[ ]" 1
67 1 12 PRO HA 1 13 SER H 3.600 . 3.600 3.579 3.579 3.579 . 0 0 "[ ]" 1
68 1 12 PRO QB 1 13 SER H 3.600 . 3.600 2.942 2.942 2.942 . 0 0 "[ ]" 1
69 1 12 PRO QG 1 17 CYS HB2 5.500 . 5.500 4.900 4.900 4.900 . 0 0 "[ ]" 1
70 1 12 PRO HG2 1 13 SER H 5.000 . 5.000 2.103 2.103 2.103 . 0 0 "[ ]" 1
71 1 12 PRO HG3 1 13 SER H 5.500 . 5.500 3.658 3.658 3.658 . 0 0 "[ ]" 1
72 1 13 SER H 1 14 LYS HA 5.500 . 5.500 4.208 4.208 4.208 . 0 0 "[ ]" 1
73 1 13 SER H 1 16 GLU H 4.500 . 4.500 3.730 3.730 3.730 . 0 0 "[ ]" 1
74 1 13 SER H 1 16 GLU HG2 4.500 . 4.500 4.255 4.255 4.255 . 0 0 "[ ]" 1
75 1 13 SER H 1 17 CYS H 5.500 . 5.500 3.919 3.919 3.919 . 0 0 "[ ]" 1
76 1 13 SER HA 1 13 SER HB2 2.700 . 2.700 2.988 2.988 2.988 0.288 1 0 "[ ]" 1
77 1 13 SER HA 1 14 LYS HA 5.500 . 5.500 4.694 4.694 4.694 . 0 0 "[ ]" 1
78 1 13 SER HA 1 29 PRO HB2 4.500 . 4.500 4.510 4.510 4.510 0.010 1 0 "[ ]" 1
79 1 13 SER HA 1 29 PRO HG2 . 2.700 4.500 3.471 3.471 3.471 . 0 0 "[ ]" 1
80 1 13 SER HA 1 29 PRO HG3 5.500 . 5.500 3.369 3.369 3.369 . 0 0 "[ ]" 1
81 1 13 SER HB3 1 15 ASP H 5.500 . 5.500 5.028 5.028 5.028 . 0 0 "[ ]" 1
82 1 14 LYS H 1 14 LYS QB 3.600 . 3.600 2.729 2.729 2.729 . 0 0 "[ ]" 1
83 1 15 ASP H 1 15 ASP QB 3.600 . 3.600 2.111 2.111 2.111 . 0 0 "[ ]" 1
84 1 15 ASP H 1 16 GLU H 4.500 . 4.500 2.993 2.993 2.993 . 0 0 "[ ]" 1
85 1 15 ASP H 1 16 GLU QB 6.000 . 6.000 5.325 5.325 5.325 . 0 0 "[ ]" 1
86 1 15 ASP HA 1 16 GLU H 5.500 . 5.500 3.570 3.570 3.570 . 0 0 "[ ]" 1
87 1 15 ASP HA 1 17 CYS H 5.500 . 5.500 4.526 4.526 4.526 . 0 0 "[ ]" 1
88 1 15 ASP HA 1 18 ALA MB 5.000 . 5.000 4.166 4.166 4.166 . 0 0 "[ ]" 1
89 1 15 ASP QB 1 16 GLU H 3.600 . 3.600 2.467 2.467 2.467 . 0 0 "[ ]" 1
90 1 16 GLU H 1 16 GLU QB 3.200 . 3.200 2.650 2.650 2.650 . 0 0 "[ ]" 1
91 1 16 GLU H 1 16 GLU HG2 3.600 . 3.600 1.866 1.866 1.866 . 0 0 "[ ]" 1
92 1 16 GLU H 1 17 CYS H 3.200 . 3.200 2.052 2.052 2.052 . 0 0 "[ ]" 1
93 1 16 GLU HA 1 16 GLU HG2 3.200 . 3.200 3.249 3.249 3.249 0.049 1 0 "[ ]" 1
94 1 16 GLU HA 1 17 CYS H 3.600 . 3.600 3.419 3.419 3.419 . 0 0 "[ ]" 1
95 1 16 GLU HA 1 17 CYS HB2 5.500 . 5.500 5.650 5.650 5.650 0.150 1 0 "[ ]" 1
96 1 16 GLU HA 1 17 CYS HB3 5.500 . 5.500 5.530 5.530 5.530 0.030 1 0 "[ ]" 1
97 1 16 GLU HA 1 19 LYS H 4.500 . 4.500 4.214 4.214 4.214 . 0 0 "[ ]" 1
98 1 16 GLU HA 1 19 LYS HD3 5.500 . 5.500 4.380 4.380 4.380 . 0 0 "[ ]" 1
99 1 16 GLU QB 1 17 CYS H 3.600 . 3.600 2.951 2.951 2.951 . 0 0 "[ ]" 1
100 1 16 GLU HG2 1 17 CYS H 3.600 . 3.600 3.685 3.685 3.685 0.085 1 0 "[ ]" 1
101 1 17 CYS H 1 17 CYS HB2 3.200 . 3.200 2.752 2.752 2.752 . 0 0 "[ ]" 1
102 1 17 CYS H 1 17 CYS HB3 3.200 . 3.200 2.158 2.158 2.158 . 0 0 "[ ]" 1
103 1 17 CYS H 1 18 ALA H 3.600 . 3.600 2.881 2.881 2.881 . 0 0 "[ ]" 1
104 1 17 CYS H 1 18 ALA MB 6.000 . 6.000 4.123 4.123 4.123 . 0 0 "[ ]" 1
105 1 17 CYS HA 1 17 CYS HB2 2.700 . 2.700 2.381 2.381 2.381 . 0 0 "[ ]" 1
106 1 17 CYS HA 1 18 ALA H 4.500 . 4.500 3.573 3.573 3.573 . 0 0 "[ ]" 1
107 1 17 CYS HA 1 19 LYS HB2 4.500 . 4.500 4.577 4.577 4.577 0.077 1 0 "[ ]" 1
108 1 17 CYS HA 1 20 THR H 5.500 . 5.500 3.433 3.433 3.433 . 0 0 "[ ]" 1
109 1 17 CYS HA 1 20 THR HB 3.600 . 3.600 3.427 3.427 3.427 . 0 0 "[ ]" 1
110 1 17 CYS HA 1 20 THR MG . . 5.000 4.196 4.196 4.196 . 0 0 "[ ]" 1
111 1 17 CYS HA 1 21 CYS H 5.500 . 5.500 3.799 3.799 3.799 . 0 0 "[ ]" 1
112 1 17 CYS HB2 1 18 ALA H 4.500 . 4.500 3.560 3.560 3.560 . 0 0 "[ ]" 1
113 1 17 CYS HB3 1 18 ALA H 3.600 . 3.600 2.064 2.064 2.064 . 0 0 "[ ]" 1
114 1 18 ALA H 1 19 LYS H 3.600 . 3.600 2.871 2.871 2.871 . 0 0 "[ ]" 1
115 1 18 ALA HA 1 19 LYS H 3.600 . 3.600 3.503 3.503 3.503 . 0 0 "[ ]" 1
116 1 19 LYS H 1 19 LYS HB3 3.200 . 3.200 3.282 3.282 3.282 0.082 1 0 "[ ]" 1
117 1 19 LYS H 1 19 LYS HG3 3.200 . 3.200 3.186 3.186 3.186 . 0 0 "[ ]" 1
118 1 19 LYS H 1 20 THR H 2.700 . 2.700 2.675 2.675 2.675 . 0 0 "[ ]" 1
119 1 19 LYS H 1 21 CYS H 5.500 . 5.500 3.564 3.564 3.564 . 0 0 "[ ]" 1
120 1 19 LYS HA 1 20 THR H 4.500 . 4.500 3.572 3.572 3.572 . 0 0 "[ ]" 1
121 1 19 LYS HB2 1 20 THR HB 4.500 . 4.500 4.317 4.317 4.317 . 0 0 "[ ]" 1
122 1 19 LYS HB3 1 20 THR H 5.500 . 5.500 2.830 2.830 2.830 . 0 0 "[ ]" 1
123 1 20 THR H 1 20 THR HB 3.200 . 3.200 2.104 2.104 2.104 . 0 0 "[ ]" 1
124 1 20 THR H 1 21 CYS H 3.200 . 3.200 2.237 2.237 2.237 . 0 0 "[ ]" 1
125 1 20 THR HB 1 21 CYS H 3.200 . 3.200 3.261 3.261 3.261 0.061 1 0 "[ ]" 1
126 1 20 THR MG 1 21 CYS H 5.000 . 5.000 3.538 3.538 3.538 . 0 0 "[ ]" 1
127 1 20 THR MG 1 21 CYS HA . 2.300 5.500 3.625 3.625 3.625 . 0 0 "[ ]" 1
128 1 21 CYS H 1 21 CYS HB3 3.600 . 3.600 3.779 3.779 3.779 0.179 1 0 "[ ]" 1
129 1 21 CYS HA 1 21 CYS HB2 2.700 . 2.700 3.014 3.014 3.014 0.314 1 0 "[ ]" 1
130 1 21 CYS HA 1 22 SER HA 4.500 . 4.500 4.570 4.570 4.570 0.070 1 0 "[ ]" 1
131 1 21 CYS HA 1 25 CYS HB2 4.500 . 4.500 4.678 4.678 4.678 0.178 1 0 "[ ]" 1
132 1 21 CYS HB2 1 23 LYS H 3.600 . 3.600 3.449 3.449 3.449 . 0 0 "[ ]" 1
133 1 21 CYS HB3 1 23 LYS H 4.500 . 4.500 3.493 3.493 3.493 . 0 0 "[ ]" 1
134 1 21 CYS HB3 1 23 LYS HB2 5.500 . 5.500 4.636 4.636 4.636 . 0 0 "[ ]" 1
135 1 21 CYS HB3 1 24 PRO HA 5.500 . 5.500 5.283 5.283 5.283 . 0 0 "[ ]" 1
136 1 22 SER HA 1 23 LYS HB2 4.500 . 4.500 4.519 4.519 4.519 0.019 1 0 "[ ]" 1
137 1 22 SER HA 1 23 LYS QB 5.500 . 5.500 4.380 4.380 4.380 . 0 0 "[ ]" 1
138 1 22 SER HB3 1 23 LYS HD3 2.700 . 2.700 2.754 2.754 2.754 0.054 1 0 "[ ]" 1
139 1 23 LYS H 1 23 LYS HG3 5.500 . 5.500 4.124 4.124 4.124 . 0 0 "[ ]" 1
140 1 23 LYS H 1 25 CYS HB2 5.500 . 5.500 5.107 5.107 5.107 . 0 0 "[ ]" 1
141 1 23 LYS HA 1 23 LYS HB2 2.700 . 2.700 2.910 2.910 2.910 0.210 1 0 "[ ]" 1
142 1 23 LYS HA 1 23 LYS HG2 4.500 . 4.500 3.011 3.011 3.011 . 0 0 "[ ]" 1
143 1 23 LYS HA 1 24 PRO HA 4.500 . 4.500 4.389 4.389 4.389 . 0 0 "[ ]" 1
144 1 23 LYS HA 1 24 PRO HD2 4.500 . 4.500 3.056 3.056 3.056 . 0 0 "[ ]" 1
145 1 23 LYS HA 1 24 PRO HD3 2.700 . 2.700 2.216 2.216 2.216 . 0 0 "[ ]" 1
146 1 23 LYS HA 1 24 PRO QG 4.500 . 4.500 4.096 4.096 4.096 . 0 0 "[ ]" 1
147 1 23 LYS HB2 1 25 CYS H 5.500 . 5.500 4.212 4.212 4.212 . 0 0 "[ ]" 1
148 1 23 LYS QD 1 23 LYS HG3 2.700 . 2.700 2.194 2.194 2.194 . 0 0 "[ ]" 1
149 1 24 PRO HA 1 25 CYS H 2.700 . 2.700 2.688 2.688 2.688 . 0 0 "[ ]" 1
150 1 24 PRO HB2 1 25 CYS H 5.500 . 5.500 4.380 4.380 4.380 . 0 0 "[ ]" 1
151 1 24 PRO HB3 1 25 CYS H 4.500 . 4.500 4.697 4.697 4.697 0.197 1 0 "[ ]" 1
152 1 25 CYS H 1 25 CYS HB2 3.200 . 3.200 2.168 2.168 2.168 . 0 0 "[ ]" 1
153 1 25 CYS H 1 25 CYS HB3 3.600 . 3.600 3.504 3.504 3.504 . 0 0 "[ ]" 1
154 1 25 CYS HB2 1 27 CYS H 4.500 . 4.500 4.587 4.587 4.587 0.087 1 0 "[ ]" 1
155 1 25 CYS HB2 1 28 CYS H 5.500 . 5.500 3.878 3.878 3.878 . 0 0 "[ ]" 1
156 1 25 CYS HB3 1 27 CYS H 4.500 . 4.500 3.868 3.868 3.868 . 0 0 "[ ]" 1
157 1 26 SER H 1 28 CYS H 5.500 . 5.500 5.065 5.065 5.065 . 0 0 "[ ]" 1
158 1 26 SER HB3 1 27 CYS H 5.500 . 5.500 4.399 4.399 4.399 . 0 0 "[ ]" 1
159 1 27 CYS H 1 28 CYS H 3.600 . 3.600 1.806 1.806 1.806 . 0 0 "[ ]" 1
160 1 27 CYS HA 1 27 CYS QB 2.700 . 2.700 2.182 2.182 2.182 . 0 0 "[ ]" 1
161 1 27 CYS HA 1 28 CYS H 4.500 . 4.500 3.515 3.515 3.515 . 0 0 "[ ]" 1
162 1 28 CYS H 1 28 CYS HB3 3.200 . 3.200 3.543 3.543 3.543 0.343 1 0 "[ ]" 1
163 1 28 CYS H 1 29 PRO HD3 5.500 . 5.500 5.166 5.166 5.166 . 0 0 "[ ]" 1
164 1 28 CYS HA 1 29 PRO HD2 3.200 . 3.200 3.330 3.330 3.330 0.130 1 0 "[ ]" 1
165 1 28 CYS HA 1 29 PRO HD3 4.500 . 4.500 2.947 2.947 2.947 . 0 0 "[ ]" 1
166 1 28 CYS HA 1 30 THR H 4.500 . 4.500 4.401 4.401 4.401 . 0 0 "[ ]" 1
167 1 28 CYS HB2 1 29 PRO HD2 3.200 . 3.200 1.821 1.821 1.821 . 0 0 "[ ]" 1
168 1 28 CYS HB3 1 29 PRO HG3 4.500 . 4.500 4.281 4.281 4.281 . 0 0 "[ ]" 1
169 1 29 PRO HA 1 29 PRO HD3 4.500 . 4.500 3.657 3.657 3.657 . 0 0 "[ ]" 1
170 1 29 PRO HA 1 30 THR H 2.700 . 2.700 2.730 2.730 2.730 0.030 1 0 "[ ]" 1
171 1 29 PRO HB2 1 30 THR H 4.500 . 4.500 4.355 4.355 4.355 . 0 0 "[ ]" 1
172 1 29 PRO HG2 1 30 THR H 4.500 . 4.500 4.562 4.562 4.562 0.062 1 0 "[ ]" 1
173 1 29 PRO HG2 1 30 THR HA 5.500 . 5.500 4.928 4.928 4.928 . 0 0 "[ ]" 1
174 1 30 THR H 1 30 THR MG 4.100 . 4.100 2.636 2.636 2.636 . 0 0 "[ ]" 1
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